(7R,8S,13S,14S)-7-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C21H30O2 — CID 56633152

IUPAC(7R,8S,13S,14S)-7-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@H]1C(=C3CCC(=O)C=C3C[C@H]1CCCO)CC2
InChIInChI=1S/C21H30O2/c1-21-9-2-5-19(21)20-14(4-3-11-22)12-15-13-16(23)6-7-17(15)18(20)8-10-21/h13-14,19-20,22H,2-12H2,1H3/t14-,19+,20-,21+/m1/s1
InChIKeyACMXBXZSNDJDMD-ZQEFQCJFSA-N
MW314.47 g/mol
LogP4.58
Rot. Bonds3

About (7R,8S,13S,14S)-7-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(7R,8S,13S,14S)-7-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 56633152) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (7R,8S,13S,14S)-7-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,8S,13S,14S)-7-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID56633152
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(7R,8S,13S,14S)-7-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@H]1C(=C3CCC(=O)C=C3C[C@H]1CCCO)CC2
InChIInChI=1S/C21H30O2/c1-21-9-2-5-19(21)20-14(4-3-11-22)12-15-13-16(23)6-7-17(15)18(20)8-10-21/h13-14,19-20,22H,2-12H2,1H3/t14-,19+,20-,21+/m1/s1
InChIKeyACMXBXZSNDJDMD-ZQEFQCJFSA-N
XLogP4.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (7R,8S,13S,14S)-7-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8S,13S,14S)-7-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,8S,13S,14S)-7-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 56633152) is (7R,8S,13S,14S)-7-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,8S,13S,14S)-7-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,8S,13S,14S)-7-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@]12CCC[C@H]1[C@H]1C(=C3CCC(=O)C=C3C[C@H]1CCCO)CC2.
What is the InChIKey of (7R,8S,13S,14S)-7-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is ACMXBXZSNDJDMD-ZQEFQCJFSA-N. The full InChI is InChI=1S/C21H30O2/c1-21-9-2-5-19(21)20-14(4-3-11-22)12-15-13-16(23)6-7-17(15)18(20)8-10-21/h13-14,19-20,22H,2-12H2,1H3/t14-,19+,20-,21+/m1/s1.
What are the key properties of (7R,8S,13S,14S)-7-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(7R,8S,13S,14S)-7-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 314.47 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,13S,14S)-7-(3-hydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 56633152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).